1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;1-(benzenesulfonyl)-3-iodo-5-methylpyrrolo[2,3-b]pyridine

C39H26Cl2I3N7O6S3 — CID 157266945

IUPAC1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;1-(benzenesulfonyl)-3-iodo-5-methylpyrrolo[2,3-b]pyridine
SMILESCc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1cc(I)c2c(Cl)ncnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Cl)cnc21
InChIInChI=1S/C14H11IN2O2S.C13H8ClIN2O2S.C12H7ClIN3O2S/c1-10-7-12-13(15)9-17(14(12)16-8-10)20(18,19)11-5-3-2-4-6-11;14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;13-11-10-9(14)6-17(12(10)16-7-15-11)20(18,19)8-4-2-1-3-5-8/h2-9H,1H3;1-8H;1-7H
InChIKeyAYCHJKKCHAESNW-UHFFFAOYSA-N
MW1236.50 g/mol
LogP9.64
Rot. Bonds6

About 1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;1-(benzenesulfonyl)-3-iodo-5-methylpyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;1-(benzenesulfonyl)-3-iodo-5-methylpyrrolo[2,3-b]pyridine (PubChem CID 157266945) has the molecular formula C39H26Cl2I3N7O6S3 and a molecular weight of 1236.50 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;1-(benzenesulfonyl)-3-iodo-5-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;1-(benzenesulfonyl)-3-iodo-5-methylpyrrolo[2,3-b]pyridine
PubChem CID157266945
Molecular FormulaC39H26Cl2I3N7O6S3
Molecular Weight1236.50 g/mol
Exact Mass1234.76
IUPAC Name1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;1-(benzenesulfonyl)-3-iodo-5-methylpyrrolo[2,3-b]pyridine
SMILESCc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1cc(I)c2c(Cl)ncnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Cl)cnc21
InChIInChI=1S/C14H11IN2O2S.C13H8ClIN2O2S.C12H7ClIN3O2S/c1-10-7-12-13(15)9-17(14(12)16-8-10)20(18,19)11-5-3-2-4-6-11;14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;13-11-10-9(14)6-17(12(10)16-7-15-11)20(18,19)8-4-2-1-3-5-8/h2-9H,1H3;1-8H;1-7H
InChIKeyAYCHJKKCHAESNW-UHFFFAOYSA-N
XLogP9.64
TPSA168.77 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001236.50
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;1-(benzenesulfonyl)-3-iodo-5-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;1-(benzenesulfonyl)-3-iodo-5-methylpyrrolo[2,3-b]pyridine (CID 157266945) is 1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;1-(benzenesulfonyl)-3-iodo-5-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;1-(benzenesulfonyl)-3-iodo-5-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;1-(benzenesulfonyl)-3-iodo-5-methylpyrrolo[2,3-b]pyridine is Cc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1cc(I)c2c(Cl)ncnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Cl)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;1-(benzenesulfonyl)-3-iodo-5-methylpyrrolo[2,3-b]pyridine?
The InChIKey is AYCHJKKCHAESNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2O2S.C13H8ClIN2O2S.C12H7ClIN3O2S/c1-10-7-12-13(15)9-17(14(12)16-8-10)20(18,19)11-5-3-2-4-6-11;14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;13-11-10-9(14)6-17(12(10)16-7-15-11)20(18,19)8-4-2-1-3-5-8/h2-9H,1H3;1-8H;1-7H.
What are the key properties of 1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;1-(benzenesulfonyl)-3-iodo-5-methylpyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;1-(benzenesulfonyl)-3-iodo-5-methylpyrrolo[2,3-b]pyridine has a molecular weight of 1236.50 g/mol, XLogP of 9.64, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;7-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine;1-(benzenesulfonyl)-3-iodo-5-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 157266945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).